N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide

C23H28N4O4 — CID 50860407

IUPACN-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide
SMILESCCN1c2ccc(/C=N/NC(=O)COc3ccccc3[N+](=O)[O-])cc2C(C)CC1(C)C
InChIInChI=1S/C23H28N4O4/c1-5-26-19-11-10-17(12-18(19)16(2)13-23(26,3)4)14-24-25-22(28)15-31-21-9-7-6-8-20(21)27(29)30/h6-12,14,16H,5,13,15H2,1-4H3,(H,25,28)/b24-14+
InChIKeyQFIJKPBBYZVJKJ-ZVHZXABRSA-N
MW424.50 g/mol
LogP4.24
Rot. Bonds7

About N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide

N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide (PubChem CID 50860407) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide
PubChem CID50860407
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC NameN-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide
SMILESCCN1c2ccc(/C=N/NC(=O)COc3ccccc3[N+](=O)[O-])cc2C(C)CC1(C)C
InChIInChI=1S/C23H28N4O4/c1-5-26-19-11-10-17(12-18(19)16(2)13-23(26,3)4)14-24-25-22(28)15-31-21-9-7-6-8-20(21)27(29)30/h6-12,14,16H,5,13,15H2,1-4H3,(H,25,28)/b24-14+
InChIKeyQFIJKPBBYZVJKJ-ZVHZXABRSA-N
XLogP4.24
TPSA97.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenoxy)-N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
CID 50860319
2-(4-bromophenoxy)-N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
CID 50860101
N-[(E)-(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 50859391
N-[(Z)-[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 124648953
N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-hydroxybenzamide
CID 133170391
N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-nitroaniline
CID 133170348
N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 50860277
N-[(Z)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-hydroxybenzamide
CID 50860149
2-(4-chlorophenoxy)-N-[(Z)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
CID 50862123
3-bromo-N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 133170363
N-[(4-chloro-3-methoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 1138089
N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 7038077

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide?
The IUPAC name of N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide (CID 50860407) is N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide is CCN1c2ccc(/C=N/NC(=O)COc3ccccc3[N+](=O)[O-])cc2C(C)CC1(C)C.
What is the InChIKey of N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide?
The InChIKey is QFIJKPBBYZVJKJ-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-5-26-19-11-10-17(12-18(19)16(2)13-23(26,3)4)14-24-25-22(28)15-31-21-9-7-6-8-20(21)27(29)30/h6-12,14,16H,5,13,15H2,1-4H3,(H,25,28)/b24-14+.
What are the key properties of N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide?
N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide has a molecular weight of 424.50 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 50860407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).